N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H15ClN4O2S3 — CID 71720570

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClN4O2S3/c22-12-6-7-14-16(10-12)31-20(23-14)25-17(27)11-30-21-24-15-8-9-29-18(15)19(28)26(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,23,25,27)
InChIKeyOBEVKCGNAKBNDO-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.87
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 71720570) has the molecular formula C21H15ClN4O2S3 and a molecular weight of 487.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID71720570
Molecular FormulaC21H15ClN4O2S3
Molecular Weight487.03 g/mol
Exact Mass486.00
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClN4O2S3/c22-12-6-7-14-16(10-12)31-20(23-14)25-17(27)11-30-21-24-15-8-9-29-18(15)19(28)26(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,23,25,27)
InChIKeyOBEVKCGNAKBNDO-UHFFFAOYSA-N
XLogP4.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 71720570) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OBEVKCGNAKBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S3/c22-12-6-7-14-16(10-12)31-20(23-14)25-17(27)11-30-21-24-15-8-9-29-18(15)19(28)26(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,23,25,27).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 487.03 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 71720570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).